Molecule Details

MAR-TRE-0fda4e82-44 View Submission
COCCNc1oc(COc2cccc(C)c2)nc1C#N
Molecular Properties
SMILES:
COCCNc1oc(COc2cccc(C)c2)nc1C#N
MW: 287.13
Fraction sp3: 0.33
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 80.31
cLogP: 2.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7004015336
MolPort: MolPort-002-264-928

Aliphatic long chain

COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.627

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.627

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.500

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C=CCNc1oc(COc2cccc(Cl)c2)nc1C#N

MAR-TRE-6c5ef77a-80
0.494

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.438

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.423

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.407

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COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.405

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.405

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.402

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COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.402

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.398

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.395

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.384

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.383

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.319

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COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.319

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.315

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COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.301

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.297

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.294

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.291

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Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.286

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Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.272

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.258

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Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.247

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.245

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Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1

MAR-TRE-a3327163-47
0.235

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CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.232

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.229

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N#Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1

MAR-TRE-14ce9fd6-97
0.222

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.221

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.220

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.220

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.217

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.217

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CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1

UNK-CYC-68f84b31-90
0.217

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.212

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COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-9
0.212

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.212

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N#Cc1cccc(OCc2cccc(I)c2)c1

MAR-TRE-14ce9fd6-100
0.211

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.211

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.209

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.209

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CCCCCOc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1

MAT-POS-b5746674-23
0.209

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CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.208

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.208

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.207

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.207

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Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.207

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.206

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.206

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.206

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Cc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-9d18ae8c-22
0.206

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.206

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.205

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.205

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.205

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.205

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.204

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.204

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.204

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.203

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.202

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.202

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.202

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.202

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.200

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.200

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CCNc1ccc(C#N)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-11
0.200

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.200

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.200

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.200

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.200

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-59
0.198

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O=C(NCCOc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-28
0.198

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Cc1cccc(CCSC2OC(Cl)C(O)C(O)C2O)c1

MAK-UNK-af83ef51-12
0.198

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.198

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.198

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.196

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.196

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.196

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.196

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.196

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.196

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.196

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.196

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.196

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.196

View
COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.195

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.195

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.195

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.194

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.194

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.194

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.194

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.194

View
Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.194

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.194

View
CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.193

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000